Simple Huckel Program
SHMO- The Simple Huckel Molecular Orbital Theory Calculator SHMO The Simple Huckel Molecular Orbital Theory Calculator If you can read this you better read 'My web browser doesn't support Java 1.1. What can I do?' In the FAQ below. Introduction to SHMO SHMO is an interactive program to perform electronic structure calculations within the 'Simple Huckel Molecular Orbital' approximations. The theoretical basis for the method is described in, by ( Interscience, 1994), Chapters 3 and 5. SHMO is designed as a teaching aid and replaces the earlier version distributed with the book. Besides performing conventional SHMO calculations, SHMO permits easy changes of orbital electronegativities (the Huckel coulomb integrals, alpha) and intrinsic orbital interaction values (the Huckel resonance integrals, beta) to illustrate the effects of interacting orbital energies orbital energy differences and overlaps on the resultant molecular orbital energies and polarizations.
SIMPLE HU¨CKEL MOLECULAR ORBITAL THEORY In this chapter, simple Hu¨ckel molecular orbital (SHMO) theory is developed. The ref-erence energy, a, and the energy scale in units of b are introduced. SIMPLE HU¨ CKEL ASSUMPTIONS The SHMO theory was originally developed to describe planar hydrocarbons with conjugated p bonds.
The program has been written entirely in the Java language. The format and display of SHMO are compatible with usage in Orbital Interaction Theory of Organic Chemistry. Orbitals are displayed as filled and open coloured circles. Orbital energies are displayed relative to alpha in units of beta. Orbital selection is by clicking on the orbital energy display or step up/step down buttons.
Heteroatoms, X, are incorporated as aX = alpha + hX beta , and bXY = kXY beta , where the default values of the parameters, hX and kXY, are taken from the literature. Thus for C, hC = 0.0 and kCC = -1.0. Atoms and bonds may be Added, Erased, or their types Changed at any time by simple mouse clicks. The number of electrons may be adjusted at any time and the net charges and bond orders displayed. All aspects of the calculation are printable. The original SHMO was written at the University of Calgary by Arvi Rauk and Rich Cannings.
SHMO The Simple Huckel Molecular Orbital Theory Calculator If you can read this you better read 'My web browser doesn't support Java 1.1. What can I do?' In the FAQ below. Introduction to SHMO SHMO is an interactive program to perform electronic structure calculations within the 'Simple Huckel Molecular Orbital' approximations. The theoretical basis for the method is described in, by ( Interscience, 2001), Chapters 3 and 5. SHMO is designed as a teaching aid and replaces the earlier version distributed with the book.
Organic Chemistry
Besides performing conventional SHMO calculations, SHMO permits easy changes of orbital electronegativities (the Huckel coulomb integrals, alpha) and intrinsic orbital interaction values (the Huckel resonance integrals, beta) to illustrate the effects of interacting orbital energies orbital energy differences and overlaps on the resultant molecular orbital energies and polarizations. The current version was modified by Hans-Ulrich Wagner. The format and display of SHMO are compatible with usage in Orbital Interaction Theory of Organic Chemistry. Orbitals are displayed in a variety of formats selectable by check boxes. Orbital energies are displayed relative to alpha in units of beta. Orbital selection is by clicking on the orbital energy display or step up/step down buttons.
Heteroatoms, X, are incorporated as aX = alpha + hX beta , and bXY = kXY beta , where the default values of the parameters, hX and kXY, are taken from the literature. Thus for C, hC = 0.0 and kCC = -1.0. Atoms and bonds may be Added, Erased, or their types Changed at any time by simple mouse clicks. Gallup racer 2006 ps2 iso game. The number of electrons may be adjusted at any time and the net charges and bond orders displayed.
Simple Huckel Program
All aspects of the calculation are printable. This website is managed by:, and, Updated: November 19, 2010.